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	hartrees
Energy at 0K	-303.800158
Energy at 298.15K	-303.806526
HF Energy	-303.800158
Nuclear repulsion energy	191.937439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3024	26.25
2	A'	2969	2939	53.15
3	A'	1457	1442	0.22
4	A'	1284	1271	0.06
5	A'	1197	1185	1.04
6	A'	958	949	30.66
7	A'	919	910	3.04
8	A'	873	864	0.23
9	A'	833	824	0.58
10	A'	684	677	1.13
11	A'	411	407	3.84
12	A"	3039	3007	0.81
13	A"	2958	2928	27.47
14	A"	1443	1428	0.09
15	A"	1293	1280	1.97
16	A"	1172	1160	0.00
17	A"	1114	1103	0.02
18	A"	995	985	0.97
19	A"	720	712	15.95
20	A"	569	563	43.19
21	A"	118	116	5.45

Atom	x (Å)	y (Å)	z (Å)
O1	-0.556	-1.054	0.000
O2	0.138	-0.491	1.111
O3	0.138	-0.491	-1.111
C4	0.138	0.899	0.782
C5	0.138	0.899	-0.782
H6	1.049	1.330	1.223
H7	1.049	1.330	-1.223
H8	-0.754	1.417	1.175
H9	-0.754	1.417	-1.175

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4263	1.4263	2.2150	2.2150	3.1227	3.1227	2.7438	2.7438
O2	1.4263		2.2225	1.4278	2.3483	2.0382	3.0966	2.1072	3.1089
O3	1.4263	2.2225		2.3483	1.4278	3.0966	2.0382	3.1089	2.1072
C4	2.2150	1.4278	2.3483		1.5639	1.0996	2.2435	1.1045	2.2128
C5	2.2150	2.3483	1.4278	1.5639		2.2435	1.0996	2.2128	1.1045
H6	3.1227	2.0382	3.0966	1.0996	2.2435		2.4452	1.8056	3.0014
H7	3.1227	3.0966	2.0382	2.2435	1.0996	2.4452		3.0014	1.8056
H8	2.7438	2.1072	3.1089	1.1045	2.2128	1.8056	3.0014		2.3509
H9	2.7438	3.1089	2.1072	2.2128	1.1045	3.0014	1.8056	2.3509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.810	O1	O3	C5	101.810
O2	O1	O3	102.365	O2	C4	C5	103.335
O2	C4	H6	106.784	O2	C4	H8	112.011
O3	C5	C4	103.335	O3	C5	H7	106.784
O3	C5	H9	112.011	C4	C5	H7	113.624
C4	C5	H9	110.871	C5	C4	H6	113.624
C5	C4	H8	110.871	H6	C4	H8	110.017
H7	C5	H9	110.017

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.106
2	O	-0.114
3	O	-0.114
4	C	-0.100
5	C	-0.100
6	H	0.141
7	H	0.141
8	H	0.126
9	H	0.126

	x	y	z	Total
	0.332	3.008	0.000	3.026
CHELPG
AIM
ESP

	x	y	z
x	4.432	0.358	0.000
y	0.358	5.369	0.000
z	0.000	0.000	5.597

<r²>	87.308
(<r²>)^1/2	9.344

All results from a given calculation for C2H4O3 (1,2,3-trioxolane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)